5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole

C14H15ClN4O3 — CID 22495803

IUPAC5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2oc(N3CCN4CCC3CC4)nc2cc1Cl
InChIInChI=1S/C14H15ClN4O3/c15-10-7-11-13(8-12(10)19(20)21)22-14(16-11)18-6-5-17-3-1-9(18)2-4-17/h7-9H,1-6H2
InChIKeyWKVCPTIXTLOXRV-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.67
Rot. Bonds2

About 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole

5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole (PubChem CID 22495803) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole
PubChem CID22495803
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2oc(N3CCN4CCC3CC4)nc2cc1Cl
InChIInChI=1S/C14H15ClN4O3/c15-10-7-11-13(8-12(10)19(20)21)22-14(16-11)18-6-5-17-3-1-9(18)2-4-17/h7-9H,1-6H2
InChIKeyWKVCPTIXTLOXRV-UHFFFAOYSA-N
XLogP2.67
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole
CID 22495800
5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
CID 124707006
6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
CID 22495791
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
6-chloro-2-[(5R)-1,4-diazabicyclo[3.2.1]octan-4-yl]-[1,3]oxazolo[4,5-b]pyridine
CID 69369593
2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-5,6-dimethyl-[1,3]oxazolo[4,5-b]pyridine
CID 11715849
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(3-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 11645769
6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole
CID 82232681
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridine;hydrochloride
CID 46179896
4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide
CID 67115026
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-(1H-pyrazol-5-yl)-[1,3]oxazolo[4,5-b]pyridine
CID 11638154
2-(4-chlorophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 10040739

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole (CID 22495803) is 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1cc2oc(N3CCN4CCC3CC4)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole?
The InChIKey is WKVCPTIXTLOXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c15-10-7-11-13(8-12(10)19(20)21)22-14(16-11)18-6-5-17-3-1-9(18)2-4-17/h7-9H,1-6H2.
What are the key properties of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole?
5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole has a molecular weight of 322.75 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 22495803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).